N-(2-fluoroethyl)-3-{[2-oxo-2-(piperazin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 313786
• 分子式: C15H21FN4O4S
• 平均质量: 372.4150432
• 单一同位素质量: 372.12675439
• SMILES: S(=O)(=O)(NCC(=O)N1CCNCC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C15H21FN4O4S/c16-4-5-18-15(22)12-2-1-3-13(10-12)25(23,24)19-11-14(21)20-8-6-17-7-9-20/h1-3,10,17,19H,4-9,11H2,(H,18,22)
• InChIKey: OWYVSHPOHSODDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[2-oxo-2-(piperazin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-{[2-oxo-2-(piperazin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-(2-fluoroethyl)-3-{[(2-oxo-2-piperazin-1-ylethyl)amino]sulfonyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.859601
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.613833
• LogD (pH = 7.4): -1.9010837
• Log P: -1.3392768
• 摩尔折射率: 90.1435 cm^3
• 极化性: 35.043114 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.8
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6